Listar por autor "Francisco Miguélez, Evelio"

Electron number distribution functions from molecular wavefunctions. Version 2

Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2014)

Electron number distribution functions with iterative Hirshfeld atoms

Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Costales Castro, María Aurora

; García Revilla, Marco Antonio

(2011)

Electron-electron interactions between ELF basins

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

; Álvarez Blanco, Miguel

(2008)

Electron-pair bonding in real space. Is the charge-shift family supported?

Casals Sainz, José Luis; Jiménez Grávalos, Fernando

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2019)

Electronegativity equalization: Taming an old problem with new tools

Casals Sainz, José Luis; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2020)

Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques

Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2017)

An energy partition method based on localized molecular orbitals

Francisco Miguélez, Evelio

; Costales Castro, María Aurora

(2015)

Exotic Bonding Regimes Uncovered in Excited States

Casals Sainz, José Luis; Jara Cortés, J.; Hernández Trujillo, J.; Guevara Vela, José Manuel

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2019)

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

Ruiz, Isela; Matito, E.; Holguín-Gallego, F. J.; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2016)

Fluorine conformational effects characterized by energy decomposition analysis

Díaz Fernández, Natalia

; Jiménez Grávalos, Fernando

; Suárez Rodríguez, Dimas

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2019)

From quantum fragments to Lewis structures: Electron counting in position space

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

(2018)

A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; García Revilla, Marco Antonio

; Álvarez Boto, Roberto

(2013)

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

Ferro-Costas, David; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Mosquera, Ricardo A. (2016)

Hydrogen bond cooperativity and anticooperativity within the water hexamer

Guevara Vela, José Manuel

; Romero Montalvo, Eduardo; Mora Gómez, V. A.; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2016)

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

Guevara Vela, José Manuel

; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio

; Hernández Trujillo, Jesús; Christiansen, Ove; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2013)

Implementation of the interacting quantum atom energy decomposition using the CASPT2 method

Jara Cortés, Jesús; Leal Sánchez, Edith; Francisco Miguélez, Evelio

; Pérez Pimienta, José A.; Martín Pendás, Ángel

; Hernández Trujillo, Jesús (2021)

Interacciones ligando-ligando y efectos de base en la estructura electrónica de iones 3d en fluoruros cristalinos

Francisco Miguélez, Evelio

(1989)

An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M-2(CO)(8)](n) Systems

Tiana, Davide; Francisco Miguélez, Evelio

; Macchi, Piero; Sironi, Angelo; Martín Pendás, Ángel

(2015)

Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions

Jiménez Grávalos, Fernando

; Díaz Fernández, Natalia

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Suárez Rodríguez, Dimas

(2018)

Interacting quantum atoms method for crystalline solids

Menéndez Crespo, D.; Wagner, F. R.; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Grin, Y.; Kohout, M. (2021)

Electron number distribution functions from molecular wavefunctions. Version 2 ﻿

Electron number distribution functions with iterative Hirshfeld atoms ﻿

Electron-electron interactions between ELF basins ﻿

Electron-pair bonding in real space. Is the charge-shift family supported? ﻿

Electronegativity equalization: Taming an old problem with new tools ﻿

Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques ﻿

An energy partition method based on localized molecular orbitals ﻿

Exotic Bonding Regimes Uncovered in Excited States ﻿

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition ﻿

Fluorine conformational effects characterized by energy decomposition analysis ﻿

From quantum fragments to Lewis structures: Electron counting in position space ﻿

A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants ﻿

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects ﻿

Hydrogen bond cooperativity and anticooperativity within the water hexamer ﻿

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach ﻿

Implementation of the interacting quantum atom energy decomposition using the CASPT2 method ﻿

Interacciones ligando-ligando y efectos de base en la estructura electrónica de iones 3d en fluoruros cristalinos ﻿

An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M-2(CO)(8)](n) Systems ﻿

Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions ﻿

Interacting quantum atoms method for crystalline solids ﻿

Electron number distribution functions from molecular wavefunctions. Version 2

Electron number distribution functions with iterative Hirshfeld atoms

Electron-electron interactions between ELF basins

Electron-pair bonding in real space. Is the charge-shift family supported?

Electronegativity equalization: Taming an old problem with new tools

Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques

An energy partition method based on localized molecular orbitals

Exotic Bonding Regimes Uncovered in Excited States

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

Fluorine conformational effects characterized by energy decomposition analysis

From quantum fragments to Lewis structures: Electron counting in position space

A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

Hydrogen bond cooperativity and anticooperativity within the water hexamer

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

Implementation of the interacting quantum atom energy decomposition using the CASPT2 method

Interacciones ligando-ligando y efectos de base en la estructura electrónica de iones 3d en fluoruros cristalinos

An Interacting Quantum Atoms Analysis of the Metal-Metal Bond in [M-2(CO)(8)](n) Systems

Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions

Interacting quantum atoms method for crystalline solids